CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106081_t0 (6378)

Formula C₁₄H₁₁N₃O₅S

MW 333.32

InChIKey OKAGMFSPNOCZDR-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 1.6192

PSA 139.48

MR 79.4752

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.80225

PM7_Total_Energy_ev -4077.49218

PM7_Electronic_Energy_ev -26715.6916

PM7_Dipole_Debye 1.12173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.884

PM7_LUMO_Energy_ev -1.959

PM7_COSMO_Area_square_ang 332.19

PM7_COSMO_Volue_cubic_ang 348.64

PM7_Electron_Affinity_ev 1.959

PM7_Ionization_Energy_ev 9.884

PM7_Energy_Gap_ev 7.925

PM7_Global_Hardness_ev 3.9625

PM7_Global_Softness_ev 0.25236593059936907

PM7_Chemical_Potential_ev -5.9215

PM7_Electronigativity_ev 5.9215

PM7_Back_Donation_Energy_ev -0.990625

PM7_Electrophilicity_ev 4.424499968454259

OPENEYE_Name ethyl 2-(5-methoxy-4,7-dioxo-1~{H}-benzimidazol-2-yl)thiazole-4-carboxylate

SMILES c1c(nc(s1)c2nc3c([nH]2)C(=O)C=C(C3=O)OC)C(=O)OCC

Canonical_SMILES CCOC(=O)c1csc(n1)c1[nH]c2c(n1)C(=O)C(=CC2=O)OC

InChI 1/C14H11N3O5S/c1-3-22-14(20)6-5-23-13(15-6)12-16-9-7(18)4-8(21-2)11(19)10(9)17-12/h4-5H,3H2,1-2H3,(H,16,17)/f/h16H

InChI_3D 1S/C14H11N3O5S/c1-3-22-14(20)6-5-23-13(15-6)12-16-9-7(18)4-8(21-2)11(19)10(9)17-12/h4-5H,3H2,1-2H3,(H,16,17)

AuxInfo 1/1/N:12,13,14,7,1,4,9,10,3,2,8,5,6,11,16,17,15,19,18,20,21,22,23/F:m/rA:34nCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHH/rB:;d2;d1;;s5;;s2;s3s7;d7s8;s4;;;s12;s2d5;s4d6;s3s5;d8;d9;d11;s10s13;s11s14;s1s6;s1;s7;s12;s12;s12;s13;s13;s13;s14;s14;s17;/rC:5.8268,-1.0019,0;1.736,-1.0071,0;1.736,0,0;5.8281,-.0019,0;3.2858,-.5036,0;4.2858,-.5035,0;;.868,-1.5037,0;.868,.5079,0;0,-1.0058,0;6.6371,.586,0;9.1686,1.355,0;-.8639,-2.507,0;8.3596,.7671,0;2.6938,-1.3184,0;4.8753,.3063,0;2.6938,.311,0;.8674,-2.5037,0;.868,1.5079,0;6.5325,1.5805,0;-.8653,-1.507,0;7.5506,.1793,0;4.877,-1.3156,0;6.2319,-1.2951,0;-.4337,.2487,0;9.4625,.9505,0;8.8747,1.7594,0;9.5731,1.6489,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;8.0657,1.1716,0;8.6535,.3626,0;2.8483,.7865,0;

Duplicates CHEMBL106081_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106081_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106081_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106081_t0.sdf

Formula	C₁₄H₁₁N₃O₅S
MW	333.32
InChIKey	OKAGMFSPNOCZDR-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	1.6192
PSA	139.48
MR	79.4752
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.80225
PM7_Total_Energy_ev	-4077.49218
PM7_Electronic_Energy_ev	-26715.6916
PM7_Dipole_Debye	1.12173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.884
PM7_LUMO_Energy_ev	-1.959
PM7_COSMO_Area_square_ang	332.19
PM7_COSMO_Volue_cubic_ang	348.64
PM7_Electron_Affinity_ev	1.959
PM7_Ionization_Energy_ev	9.884
PM7_Energy_Gap_ev	7.925
PM7_Global_Hardness_ev	3.9625
PM7_Global_Softness_ev	0.25236593059936907
PM7_Chemical_Potential_ev	-5.9215
PM7_Electronigativity_ev	5.9215
PM7_Back_Donation_Energy_ev	-0.990625
PM7_Electrophilicity_ev	4.424499968454259
OPENEYE_Name	ethyl 2-(5-methoxy-4,7-dioxo-1~{H}-benzimidazol-2-yl)thiazole-4-carboxylate
SMILES	c1c(nc(s1)c2nc3c([nH]2)C(=O)C=C(C3=O)OC)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1csc(n1)c1[nH]c2c(n1)C(=O)C(=CC2=O)OC
InChI	1/C14H11N3O5S/c1-3-22-14(20)6-5-23-13(15-6)12-16-9-7(18)4-8(21-2)11(19)10(9)17-12/h4-5H,3H2,1-2H3,(H,16,17)/f/h16H
InChI_3D	1S/C14H11N3O5S/c1-3-22-14(20)6-5-23-13(15-6)12-16-9-7(18)4-8(21-2)11(19)10(9)17-12/h4-5H,3H2,1-2H3,(H,16,17)
AuxInfo	1/1/N:12,13,14,7,1,4,9,10,3,2,8,5,6,11,16,17,15,19,18,20,21,22,23/F:m/rA:34nCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHH/rB:;d2;d1;;s5;;s2;s3s7;d7s8;s4;;;s12;s2d5;s4d6;s3s5;d8;d9;d11;s10s13;s11s14;s1s6;s1;s7;s12;s12;s12;s13;s13;s13;s14;s14;s17;/rC:5.8268,-1.0019,0;1.736,-1.0071,0;1.736,0,0;5.8281,-.0019,0;3.2858,-.5036,0;4.2858,-.5035,0;;.868,-1.5037,0;.868,.5079,0;0,-1.0058,0;6.6371,.586,0;9.1686,1.355,0;-.8639,-2.507,0;8.3596,.7671,0;2.6938,-1.3184,0;4.8753,.3063,0;2.6938,.311,0;.8674,-2.5037,0;.868,1.5079,0;6.5325,1.5805,0;-.8653,-1.507,0;7.5506,.1793,0;4.877,-1.3156,0;6.2319,-1.2951,0;-.4337,.2487,0;9.4625,.9505,0;8.8747,1.7594,0;9.5731,1.6489,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;8.0657,1.1716,0;8.6535,.3626,0;2.8483,.7865,0;
Duplicates	CHEMBL106081_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106081_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106081_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106081_t0.sdf